methyl 2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 671927
• 分子式: C18H26N4O4S
• 平均质量: 394.48844
• 单一同位素质量: 394.16747633
• SMILES: c1(nc2c(n1C)ccc(C(=O)OC)c2)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1nc2c(n1C)ccc(c2)C(=O)OC
• InChI: InChI=1S/C18H26N4O4S/c1-5-6-13-10-22(11-15(13)20-27(4,24)25)18-19-14-9-12(17(23)26-3)7-8-16(14)21(18)2/h7-9,13,15,20H,5-6,10-11H2,1-4H3/t13-,15-/m1/s1
• InChIKey: FFTYGHODSNVKRQ-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-methyl-2-{(3S*,4R*)-3-[(methylsulfonyl)amino]-4-propyl-1-pyrrolidinyl}-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 10.509053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0370398
• LogD (pH = 7.4): 2.111172
• Log P: 2.1125152
• 摩尔折射率: 102.972 cm^3
• 极化性: 41.299248 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.35
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6